DynaMo-phos Benchmark

DynaMo-phos is a benchmark dataset of all-atom molecular dynamics trajectories for phosphorylated proteins, designed for training and evaluating PTM-conditioned generative models of protein conformational dynamics. The dataset comprises ~580 systems covering phosphorylation contexts on serine, threonine, and tyrosine residues, simulated under CHARMM36m with GROMACS 2025.DynaMo-phos是一款面向磷酸化蛋白质的全原子分子动力学轨迹基准数据集，旨在用于训练与评估基于翻译后修饰（Post-translational modification, PTM）条件的蛋白质构象动力学生成式模型。该数据集包含约580个模拟体系，覆盖丝氨酸、苏氨酸与酪氨酸残基上的磷酸化修饰场景，采用CHARMM36m力场结合GROMACS 2025软件完成模拟。